3-(but-3-yn-2-ylamino)-4-methoxybutan-1-ol

C9H17NO2 — CID 106159690

IUPAC3-(but-3-yn-2-ylamino)-4-methoxybutan-1-ol
SMILESC#CC(C)NC(CCO)COC
InChIInChI=1S/C9H17NO2/c1-4-8(2)10-9(5-6-11)7-12-3/h1,8-11H,5-7H2,2-3H3
InChIKeyXTJWBFJRUCOMBZ-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.00
Rot. Bonds6

About 3-(but-3-yn-2-ylamino)-4-methoxybutan-1-ol

3-(but-3-yn-2-ylamino)-4-methoxybutan-1-ol (PubChem CID 106159690) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-(but-3-yn-2-ylamino)-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-(but-3-yn-2-ylamino)-4-methoxybutan-1-ol
PubChem CID106159690
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-(but-3-yn-2-ylamino)-4-methoxybutan-1-ol
SMILESC#CC(C)NC(CCO)COC
InChIInChI=1S/C9H17NO2/c1-4-8(2)10-9(5-6-11)7-12-3/h1,8-11H,5-7H2,2-3H3
InChIKeyXTJWBFJRUCOMBZ-UHFFFAOYSA-N
XLogP-0.00
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-(4-methylpentan-2-ylamino)butan-1-ol
CID 115722598
4-[1-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethyl]phenol
CID 114151398
3-(heptan-3-ylamino)-4-methoxybutan-1-ol
CID 115722634
3-[(5-amino-1-methoxypentan-2-yl)amino]butan-1-ol
CID 103390783
4-methoxy-3-[1-(1-methylpyrazol-4-yl)ethylamino]butan-1-ol
CID 115722605
4-methoxy-3-[1-(4-propoxyphenyl)ethylamino]butan-1-ol
CID 103785549
4-methoxy-3-(2-propan-2-yloxyethylamino)butan-1-ol
CID 106159775
2-N-but-3-yn-2-yl-4-methoxy-3-methylbutane-1,2-diamine
CID 114416015
3-(1-methoxyhexan-2-ylamino)-4-methylsulfanylbutan-1-ol
CID 115723206
methyl 2-cyclopropyl-2-[(4-hydroxy-1-methoxybutan-2-yl)amino]acetate
CID 106162253
3-(hept-6-en-3-ylamino)-4-methoxybutan-1-ol
CID 115722621
4-methoxy-3-(1-pyridin-2-ylethylamino)butan-1-ol
CID 115872140

Frequently Asked Questions

What is the IUPAC name of 3-(but-3-yn-2-ylamino)-4-methoxybutan-1-ol?
The IUPAC name of 3-(but-3-yn-2-ylamino)-4-methoxybutan-1-ol (CID 106159690) is 3-(but-3-yn-2-ylamino)-4-methoxybutan-1-ol.
What is the SMILES notation for 3-(but-3-yn-2-ylamino)-4-methoxybutan-1-ol?
The canonical SMILES for 3-(but-3-yn-2-ylamino)-4-methoxybutan-1-ol is C#CC(C)NC(CCO)COC.
What is the InChIKey of 3-(but-3-yn-2-ylamino)-4-methoxybutan-1-ol?
The InChIKey is XTJWBFJRUCOMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-8(2)10-9(5-6-11)7-12-3/h1,8-11H,5-7H2,2-3H3.
What are the key properties of 3-(but-3-yn-2-ylamino)-4-methoxybutan-1-ol?
3-(but-3-yn-2-ylamino)-4-methoxybutan-1-ol has a molecular weight of 171.24 g/mol, XLogP of -0.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-yn-2-ylamino)-4-methoxybutan-1-ol is sourced from PubChem (CID 106159690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).